4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol

C18H20O8 — CID 163517602

IUPAC4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol
SMILESCOC1C(c2ccc(O)c(O)c2O)C(OC)C1c1ccc(O)c(O)c1O
InChIInChI=1S/C18H20O8/c1-25-17-11(7-3-5-9(19)15(23)13(7)21)18(26-2)12(17)8-4-6-10(20)16(24)14(8)22/h3-6,11-12,17-24H,1-2H3
InChIKeyDIBZRNZESLDHBO-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.83
Rot. Bonds4

About 4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol

4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol (PubChem CID 163517602) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is 4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol
PubChem CID163517602
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol
SMILESCOC1C(c2ccc(O)c(O)c2O)C(OC)C1c1ccc(O)c(O)c1O
InChIInChI=1S/C18H20O8/c1-25-17-11(7-3-5-9(19)15(23)13(7)21)18(26-2)12(17)8-4-6-10(20)16(24)14(8)22/h3-6,11-12,17-24H,1-2H3
InChIKeyDIBZRNZESLDHBO-UHFFFAOYSA-N
XLogP1.83
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 51.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzene-1,2,3,4-tetrol;methanol
CID 174976921
2-[3-(4-hydroxyphenyl)-2,4-dimethoxycyclobutyl]-3-methylphenol
CID 143647830
(2,3-dihydroxy-4-methoxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 19910328
3-(7-hydroxy-8-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-methoxybenzene-1,2-diol
CID 5326313
(4R)-4-(2,3,4-trihydroxyphenyl)imidazolidin-2-one
CID 131484948
10,16-dimethoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9(14),10,12,15(20),16,18-nonaene-3,6-diol
CID 132777321
4-cyclopentyloxy-3-methoxybenzene-1,2-diol
CID 142657072
benzene-1,2,3-triol
CID 87074018
benzene-1,2,3,4-tetrol;benzene-1,3,5-triol
CID 174397816
3-(2,3-dihydroxyphenoxy)peroxybenzene-1,2-diol
CID 87861807
tricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene-3,4-diol
CID 130033714
1-methoxy-2-methyl-2,3-dihydro-1H-inden-4-ol
CID 59832529

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol?
The IUPAC name of 4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol (CID 163517602) is 4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol is COC1C(c2ccc(O)c(O)c2O)C(OC)C1c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol?
The InChIKey is DIBZRNZESLDHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O8/c1-25-17-11(7-3-5-9(19)15(23)13(7)21)18(26-2)12(17)8-4-6-10(20)16(24)14(8)22/h3-6,11-12,17-24H,1-2H3.
What are the key properties of 4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol?
4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol has a molecular weight of 364.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dimethoxy-3-(2,3,4-trihydroxyphenyl)cyclobutyl]benzene-1,2,3-triol is sourced from PubChem (CID 163517602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).